6-fluoro-6-iodocyclohexa-2,4-dien-1-one

C6H4FIO — CID 175573997

IUPAC6-fluoro-6-iodocyclohexa-2,4-dien-1-one
SMILESO=C1C=CC=CC1(F)I
InChIInChI=1S/C6H4FIO/c7-6(8)4-2-1-3-5(6)9/h1-4H
InChIKeyXWMKKHWFTRODDB-UHFFFAOYSA-N
MW238.00 g/mol
LogP1.78
Rot. Bonds

About 6-fluoro-6-iodocyclohexa-2,4-dien-1-one

6-fluoro-6-iodocyclohexa-2,4-dien-1-one (PubChem CID 175573997) has the molecular formula C6H4FIO and a molecular weight of 238.00 g/mol. Its IUPAC name is 6-fluoro-6-iodocyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name6-fluoro-6-iodocyclohexa-2,4-dien-1-one
PubChem CID175573997
Molecular FormulaC6H4FIO
Molecular Weight238.00 g/mol
Exact Mass237.93
IUPAC Name6-fluoro-6-iodocyclohexa-2,4-dien-1-one
SMILESO=C1C=CC=CC1(F)I
InChIInChI=1S/C6H4FIO/c7-6(8)4-2-1-3-5(6)9/h1-4H
InChIKeyXWMKKHWFTRODDB-UHFFFAOYSA-N
XLogP1.78
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.00
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

6-fluoro-6-nitrocyclohexa-2,4-dien-1-one
CID 45090652
[(1S)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate;[(1R)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate
CID 139122662
3-[(1S)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl]propanal
CID 102426540
methyl 6-oxo-1-propan-2-ylcyclohexa-2,4-diene-1-carboxylate
CID 13332544
6-oxo-1-propylcyclohexa-2,4-diene-1-carbonitrile
CID 68739653
6-hydroxy-6-phenoxycyclohexa-2,4-dien-1-one
CID 141071783
4-tert-butyl-4-fluorocyclohexa-2,5-dien-1-one
CID 12969847
5,5,6,6-tetrafluorocyclohexa-1,3-diene
CID 12676459
6-methoxy-6-(1,3,5-triazin-2-yl)cyclohexa-2,4-dien-1-one
CID 173375590
2-fluoro-2-iodo-1H-pyridine
CID 134227231
cyclohexa-3,5-diene-1,2-dione;iron
CID 67784673
7-amino-7-methyl-1H-azepin-2-one
CID 90959063

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-6-iodocyclohexa-2,4-dien-1-one?
The IUPAC name of 6-fluoro-6-iodocyclohexa-2,4-dien-1-one (CID 175573997) is 6-fluoro-6-iodocyclohexa-2,4-dien-1-one.
What is the SMILES notation for 6-fluoro-6-iodocyclohexa-2,4-dien-1-one?
The canonical SMILES for 6-fluoro-6-iodocyclohexa-2,4-dien-1-one is O=C1C=CC=CC1(F)I.
What is the InChIKey of 6-fluoro-6-iodocyclohexa-2,4-dien-1-one?
The InChIKey is XWMKKHWFTRODDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4FIO/c7-6(8)4-2-1-3-5(6)9/h1-4H.
What are the key properties of 6-fluoro-6-iodocyclohexa-2,4-dien-1-one?
6-fluoro-6-iodocyclohexa-2,4-dien-1-one has a molecular weight of 238.00 g/mol, XLogP of 1.78, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-6-iodocyclohexa-2,4-dien-1-one is sourced from PubChem (CID 175573997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).